The Possibility of Layered Non-Van Der Waals Boron Group Oxides: A First-Principles Perspective

被引:0
作者
Zhou, Yu [1 ,2 ]
Zhu, Jun [3 ]
Cai, Dongyu [1 ,2 ]
Cheng, Yingchun [1 ,2 ]
机构
[1] Nanjing Tech Univ, Jiangsu Natl Synerget Innovat Ctr Adv Mat, Key Lab Flexible Elect, 30 South Puzhu Rd, Nanjing 211816, Peoples R China
[2] Nanjing Tech Univ, Inst Adv Mat, Jiangsu Natl Synerget Innovat Ctr Adv Mat, 30 South Puzhu Rd, Nanjing 211816, Peoples R China
[3] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Peoples R China
基金
中国国家自然科学基金;
关键词
boron group oxides; non-van der Waals material; first-principles calculation; NANOSHEETS; GROWTH; PERFORMANCE; MONOLAYER; SAPPHIRE; BEHAVIOR; TIO2; FILM;
D O I
10.3390/cryst13091298
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
Two-dimensional (2D) metal oxides have broad prospective applications in the fields of catalysis, electronic devices, sensors, and detectors. However, non-van der Waals 2D metal oxides have rarely been studied because they are hard to peel off or synthesize. In this work, taking alumina (Al2O3) as a typical representative of 2D boron group oxides, the structural stability and electrical properties of 2D Al2O3 are investigated through first-principles calculations. The thinnest Al2O3 structure is a bilayer, and the band gap of Al2O3 is found to decrease with decreasing layer thickness because of the giant surface reconstruction. The band gap of bilayer X2O3 (X = Al, Ga, and In) decreases with increasing atomic radius. Our findings provide theoretical support for the preparation of non-van der Waals 2D boron group oxide semiconductors.
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页数:16
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